[10-[5-Hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
| Internal ID | e306baf1-9ebe-428c-a9ff-032dc76f8380 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [10-[5-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate |
| SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)OC(=O)C9C(C(C(C(O9)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C2C1)C)OC(=O)C9C(C(C(C(O9)CO)O)O)O)C |
| InChI | InChI=1S/C53H86O22/c1-48(2)14-16-53(75-44(67)42-38(64)35(61)32(58)26(19-54)69-42)17-15-51(6)23(24(53)18-48)8-9-30-50(5)12-11-31(49(3,4)29(50)10-13-52(30,51)7)72-47-43(74-46-40(66)37(63)34(60)28(21-56)71-46)41(25(57)22-68-47)73-45-39(65)36(62)33(59)27(20-55)70-45/h8,24-43,45-47,54-66H,9-22H2,1-7H3 |
| InChI Key | RPMSJSJMBRQBGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H86O22 |
| Molecular Weight | 1075.20 g/mol |
| Exact Mass | 1074.56107437 g/mol |
| Topological Polar Surface Area (TPSA) | 354.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [10-[5-Hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/09d9f220-86d2-11ee-9c85-7d95ff9765f9.jpg "2D Structure of [10-[5-Hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl] 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.86% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.12% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.51% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.19% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.35% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.76% | 94.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.75% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.94% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Guaiacum officinale |
| PubChem | 163092614 |
| LOTUS | LTS0159087 |
| wikiData | Q105242804 |